GENERAL INFO

Title: 000188050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1154.15723062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6435 0.4126 -0.1028 2.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4168 -111.8303 -113.1821 -5.0916 4.5253 -0.4412

JOB |

Energies

Energy Value Units
SCF Done: -1154.15723715 Eh
Zero-point correction 0.282689 Eh
Thermal correction to Energy 0.300059 Eh
Thermal correction to Enthalpy 0.301003 Eh
Thermal correction to Gibbs Free Energy 0.235572 Eh
Sum of electronic and zero-point Energies -1153.874548 Eh
Sum of electronic and thermal Energies -1153.857178 Eh
Sum of electronic and thermal Enthalpies -1153.856234 Eh
Sum of electronic and thermal Free Energies -1153.921665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6427 0.4279 -0.0282 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4547 -111.8996 -113.3912 -4.9899 4.3688 -0.2789

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